2-amino-4-(2-bromo-5-ethoxy-4-hydroxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid

C15H13BrN2O7 — CID 169405383

IUPAC2-amino-4-(2-bromo-5-ethoxy-4-hydroxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
SMILESCCOc1cc(-c2c(C(=O)O)c(N)[nH]c(=O)c2C(=O)O)c(Br)cc1O
InChIInChI=1S/C15H13BrN2O7/c1-2-25-8-3-5(6(16)4-7(8)19)9-10(14(21)22)12(17)18-13(20)11(9)15(23)24/h3-4,19H,2H2,1H3,(H,21,22)(H,23,24)(H3,17,18,20)
InChIKeyVMSQVROXDYFYLU-UHFFFAOYSA-N
MW413.18 g/mol
LogP1.89
Rot. Bonds5

About 2-amino-4-(2-bromo-5-ethoxy-4-hydroxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid

2-amino-4-(2-bromo-5-ethoxy-4-hydroxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid (PubChem CID 169405383) has the molecular formula C15H13BrN2O7 and a molecular weight of 413.18 g/mol. Its IUPAC name is 2-amino-4-(2-bromo-5-ethoxy-4-hydroxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name2-amino-4-(2-bromo-5-ethoxy-4-hydroxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
PubChem CID169405383
Molecular FormulaC15H13BrN2O7
Molecular Weight413.18 g/mol
Exact Mass411.99
IUPAC Name2-amino-4-(2-bromo-5-ethoxy-4-hydroxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
SMILESCCOc1cc(-c2c(C(=O)O)c(N)[nH]c(=O)c2C(=O)O)c(Br)cc1O
InChIInChI=1S/C15H13BrN2O7/c1-2-25-8-3-5(6(16)4-7(8)19)9-10(14(21)22)12(17)18-13(20)11(9)15(23)24/h3-4,19H,2H2,1H3,(H,21,22)(H,23,24)(H3,17,18,20)
InChIKeyVMSQVROXDYFYLU-UHFFFAOYSA-N
XLogP1.89
TPSA162.94 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.18
LogP ≤ 51.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-4-(2-bromo-4-butoxy-5-ethoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169407046
2-amino-4-[2-bromo-4-(cyanomethoxy)-5-ethoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169407048
2-amino-4-(2,4-dibromo-5-methoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169407448
2-amino-4-(2,3-dibromo-5-ethoxy-4-methoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169407064
2-amino-4-(2-bromo-4-butoxy-5-methoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169407038
2-amino-4-(3-ethoxy-2-hydroxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405078
2-amino-4-(2-ethoxy-4-fluorophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405540
2-amino-4-(2-chloro-5-ethoxy-4-prop-2-enoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169406525
2-amino-4-(3-bromo-5-ethyl-2-hydroxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405924
2-amino-4-(2-bromo-5-fluoro-4-iodophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169407921
2-amino-4-(2-bromo-3-chloro-4-hydroxy-5-methoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169406484
2-amino-4-(5-bromo-2-propoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405782

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(2-bromo-5-ethoxy-4-hydroxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The IUPAC name of 2-amino-4-(2-bromo-5-ethoxy-4-hydroxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid (CID 169405383) is 2-amino-4-(2-bromo-5-ethoxy-4-hydroxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 2-amino-4-(2-bromo-5-ethoxy-4-hydroxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The canonical SMILES for 2-amino-4-(2-bromo-5-ethoxy-4-hydroxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid is CCOc1cc(-c2c(C(=O)O)c(N)[nH]c(=O)c2C(=O)O)c(Br)cc1O.
What is the InChIKey of 2-amino-4-(2-bromo-5-ethoxy-4-hydroxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The InChIKey is VMSQVROXDYFYLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2O7/c1-2-25-8-3-5(6(16)4-7(8)19)9-10(14(21)22)12(17)18-13(20)11(9)15(23)24/h3-4,19H,2H2,1H3,(H,21,22)(H,23,24)(H3,17,18,20).
What are the key properties of 2-amino-4-(2-bromo-5-ethoxy-4-hydroxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
2-amino-4-(2-bromo-5-ethoxy-4-hydroxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid has a molecular weight of 413.18 g/mol, XLogP of 1.89, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(2-bromo-5-ethoxy-4-hydroxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 169405383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).